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xialong金虫 (小有名气)
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[交流]
【求助】Ir配合物优化出错
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下面是我的输入输出文件，请您帮我看一下输入和输出的问题，该如何解决这类问题。非常感谢您 这是gaussian o3 得输入文件和输出文件。由于上传资源字节有限 我将输出文件里一部分不重要的内容删了。 %chk=Irppy2BZT.chk %nproc=1 # opt rb3lyp/gen Irppy2btz 0 1 77 0 0.000000 0.000000 0.000000 7 0 0.000000 0.000000 2.164481 6 0 1.111777 0.000000 2.935187 6 0 1.055405 0.047870 4.326173 6 0 -0.202252 0.106564 4.941550 6 0 -1.348676 0.099971 4.150666 6 0 -1.246944 0.035887 2.746421 6 0 -2.378802 -0.026331 1.810196 6 0 -3.725586 -0.070126 2.233610 6 0 -4.757509 -0.202369 1.303989 6 0 -4.448163 -0.306644 -0.061555 6 0 -3.114944 -0.257164 -0.489778 6 0 -2.057423 -0.092671 0.421378 7 0 -0.141484 -0.186712 -2.150823 6 0 -0.057992 -2.077013 -0.228038 6 0 -0.171131 0.849696 -3.017816 6 0 -0.171460 0.670114 -4.398186 6 0 -0.127112 -0.637596 -4.900026 6 0 -0.088651 -1.707389 -4.009753 6 0 -0.099361 -1.479375 -2.619151 6 0 -0.072716 -2.518610 -1.581672 6 0 -0.036418 -3.040908 0.789445 6 0 -0.030506 -4.409986 0.487782 6 0 -0.048490 -4.842895 -0.846843 6 0 -0.071563 -3.900665 -1.875048 8 0 2.227171 0.119357 -0.368640 6 0 3.088479 0.946711 0.141348 6 0 2.801214 2.308812 0.561105 6 0 3.848283 3.069930 1.160805 6 0 5.132996 2.579169 1.327977 6 0 5.430272 1.272684 0.871872 6 0 4.445706 0.491887 0.296709 6 0 1.529167 2.960808 0.301280 7 0 0.333043 2.435424 0.030622 6 0 -0.647964 3.416556 -0.184896 6 0 -0.189997 4.756692 -0.079410 16 0 1.528849 4.770155 0.273330 6 0 -2.007239 3.196670 -0.480220 6 0 -2.860260 4.289030 -0.657418 6 0 -2.388049 5.609992 -0.546492 6 0 -1.042371 5.852664 -0.254495 1 0 2.059148 -0.036273 2.399854 1 0 1.979432 0.042464 4.906160 1 0 -0.286677 0.152283 6.029608 1 0 -2.332018 0.141640 4.617018 1 0 -3.976466 -0.009170 3.295053 1 0 -5.796245 -0.240045 1.640181 1 0 -5.249665 -0.432966 -0.795107 1 0 -2.900148 -0.347373 -1.557014 1 0 -0.186166 1.841597 -2.569757 1 0 -0.204326 1.539236 -5.056839 1 0 -0.116522 -0.820082 -5.977431 1 0 -0.041120 -2.728232 -4.385965 1 0 -0.029031 -2.730964 1.835755 1 0 -0.011024 -5.142866 1.299515 1 0 -0.049894 -5.910055 -1.082417 1 0 -0.091666 -4.247465 -2.910393 1 0 3.622723 4.072552 1.530596 1 0 5.900038 3.194007 1.803374 1 0 6.442806 0.874469 0.986198 1 0 4.650228 -0.523373 -0.050422 1 0 -2.389470 2.182376 -0.550002 1 0 -3.913681 4.106964 -0.881589 1 0 -3.070815 6.450824 -0.690377 1 0 -0.662990 6.872552 -0.163947 C N O S H 0 6-31g* **** Ir 0 Lanl2dz **** Ir 0 Lanl2dz 输出文件： Entering Link 1 = e:\program files\l1.exe PID= 1992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. Berny optimization. Initialization pass. -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 390 maximum allowed number of steps= 390. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C35H24IrN3OS Framework group C1[X(C35H24IrN3OS)] Deg. of freedom 189 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0974310 0.0792002 0.0744602 General basis read from cards: (5D, 7F) Warning: center 1 has no basis functions! There are 612 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 612 basis functions, 1240 primitive gaussians, 652 cartesian basis functions 178 alpha electrons 178 beta electrons nuclear repulsion energy 7567.5319968167 Hartrees. Warning! Ir atom 1 has 77 valence electrons but only 0 basis functions. This is less than a minimal basis set! NAtoms= 65 NActive= 65 NUniq= 65 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. NBasis= 612 RedAO= T NBF= 612 NBsUse= 612 1.00D-06 NBFU= 612 Defaulting to unpruned grid for atomic number 77. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 77. Initial guess orbital symmetries: The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 77. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Spurious integrated density or basis function: NE= 356 NElCor= 0 El error=3.56D+02 rel=1.00D+00 Tolerance=1.00D-03 Shell 43 absolute error=1.09D-04 Tolerance=1.20D-02 Shell 43 signed error=1.09D-04 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in e:\program files\l502.exe at Tue Oct 17 09:55:55 2006. Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. File lengths (MBytes): RWF= 215 Int= 0 D2E= 0 Chk= 9 Scr= 1 [ Last edited by yjcmwgk on 2009-10-17 at 13:40 ] |
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yjcmwgk
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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3,VIP+0):谢谢 10-27 20:16
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+3,VIP+0):谢谢 10-27 20:16
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下面这个输入文件拿去用吧 你的格式错的够大的 %chk=Irppy2BZT.chk %nproc=1 # opt rb3lyp/genecp Irppy2btz 0 1 77 0 0.000000 0.000000 0.000000 7 0 0.000000 0.000000 2.164481 6 0 1.111777 0.000000 2.935187 6 0 1.055405 0.047870 4.326173 6 0 -0.202252 0.106564 4.941550 6 0 -1.348676 0.099971 4.150666 6 0 -1.246944 0.035887 2.746421 6 0 -2.378802 -0.026331 1.810196 6 0 -3.725586 -0.070126 2.233610 6 0 -4.757509 -0.202369 1.303989 6 0 -4.448163 -0.306644 -0.061555 6 0 -3.114944 -0.257164 -0.489778 6 0 -2.057423 -0.092671 0.421378 7 0 -0.141484 -0.186712 -2.150823 6 0 -0.057992 -2.077013 -0.228038 6 0 -0.171131 0.849696 -3.017816 6 0 -0.171460 0.670114 -4.398186 6 0 -0.127112 -0.637596 -4.900026 6 0 -0.088651 -1.707389 -4.009753 6 0 -0.099361 -1.479375 -2.619151 6 0 -0.072716 -2.518610 -1.581672 6 0 -0.036418 -3.040908 0.789445 6 0 -0.030506 -4.409986 0.487782 6 0 -0.048490 -4.842895 -0.846843 6 0 -0.071563 -3.900665 -1.875048 8 0 2.227171 0.119357 -0.368640 6 0 3.088479 0.946711 0.141348 6 0 2.801214 2.308812 0.561105 6 0 3.848283 3.069930 1.160805 6 0 5.132996 2.579169 1.327977 6 0 5.430272 1.272684 0.871872 6 0 4.445706 0.491887 0.296709 6 0 1.529167 2.960808 0.301280 7 0 0.333043 2.435424 0.030622 6 0 -0.647964 3.416556 -0.184896 6 0 -0.189997 4.756692 -0.079410 16 0 1.528849 4.770155 0.273330 6 0 -2.007239 3.196670 -0.480220 6 0 -2.860260 4.289030 -0.657418 6 0 -2.388049 5.609992 -0.546492 6 0 -1.042371 5.852664 -0.254495 1 0 2.059148 -0.036273 2.399854 1 0 1.979432 0.042464 4.906160 1 0 -0.286677 0.152283 6.029608 1 0 -2.332018 0.141640 4.617018 1 0 -3.976466 -0.009170 3.295053 1 0 -5.796245 -0.240045 1.640181 1 0 -5.249665 -0.432966 -0.795107 1 0 -2.900148 -0.347373 -1.557014 1 0 -0.186166 1.841597 -2.569757 1 0 -0.204326 1.539236 -5.056839 1 0 -0.116522 -0.820082 -5.977431 1 0 -0.041120 -2.728232 -4.385965 1 0 -0.029031 -2.730964 1.835755 1 0 -0.011024 -5.142866 1.299515 1 0 -0.049894 -5.910055 -1.082417 1 0 -0.091666 -4.247465 -2.910393 1 0 3.622723 4.072552 1.530596 1 0 5.900038 3.194007 1.803374 1 0 6.442806 0.874469 0.986198 1 0 4.650228 -0.523373 -0.050422 1 0 -2.389470 2.182376 -0.550002 1 0 -3.913681 4.106964 -0.881589 1 0 -3.070815 6.450824 -0.690377 1 0 -0.662990 6.872552 -0.163947 C N O S H 0 6-31g* **** Ir 0 Lanl2dz **** Ir 0 Lanl2dz |
4楼2009-10-17 17:56:54
mengfc
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2楼2009-10-17 15:00:23
yjcmwgk
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5楼2009-10-17 17:57:35
yjcmwgk
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6楼2009-10-17 17:58:43